Mrv0541 02241200512D          

 27 28  0  0  1  0            999 V2000
   18.4500   -9.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0210   -9.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4500  -11.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0210  -10.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8790  -10.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8790   -8.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5934   -9.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7355   -7.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4500  -10.8722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7355  -10.4597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1645  -10.4597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7355   -9.6347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1645   -9.6347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8790   -9.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3065   -7.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0210   -8.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3065   -7.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3065   -4.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5920   -4.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3065   -5.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5920   -8.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5920   -6.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0210   -6.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5920   -5.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0210   -5.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5920   -3.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8775   -4.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 12  2  1  6  0  0  0
  2 16  1  0  0  0  0
  9  3  1  6  0  0  0
 10  4  1  1  0  0  0
 11  5  1  1  0  0  0
  6 14  1  0  0  0  0
  7 14  2  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00153

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10?,13-,14-,15+,16-,19-/m0/s1

> <INCHI_KEY>
ABOLXXZAJIAUGR-JPMMFUSZSA-N

> <FORMULA>
C19H26O8

> <MOLECULAR_WEIGHT>
382.4049

> <EXACT_MASS>
382.162767808

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997564141845121

> <JCHEM_AVERAGE_POLARIZABILITY>
39.42365158496252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[4-(2-methylpropyl)phenyl]propanoyl}oxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.895764644000001

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21267528218683

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3988247089487853

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686898800056978

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
93.03050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00153

> <NAME>
Ibuprofen glucuronide

$$$$